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PUBCHEM-ZINC03628565

 MMsINC code: MMs03026700
Type: Neutral
Formula: C20H28N2O2
SMILES:   O=C1N(CCCN(CC)CC)C(=O)CC12CCCc1c2cccc1
InChI:   InChI=1/C20H28N2O2/c1-3-21(4-2)13-8-14-22-18(23)15-20(19(22)24)12-7-10-16-9-5-6-11-17(16)20/h5-6,9,11H,3-4,7-8,10,12-15H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.456 g/mol  logS: -3.62207  SlogP: 2.75147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681517  Sterimol/B1: 2.54154  Sterimol/B2: 3.37725  Sterimol/B3: 4.23414
  Sterimol/B4: 7.05602  Sterimol/L: 16.7878 
 
 Surface and Volume Properties
  Accessible surface: 604.23  Positive charged surface: 412.795  Negative charged surface: 191.435  Volume: 339.875
  Hydrophobic surface: 506.232  Hydrophilic surface: 97.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03026701
PUBCHEM-ZINC03628565